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Information card for entry 2105616
Preview
| Coordinates | 2105616.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | N-Methyl-2,4-diorthomethyl phenyl-9-hydroxy 3-azabicyclo[3.3.1]nonane |
|---|---|
| Formula | C23 H29 N O |
| Calculated formula | C23 H29 N O |
| SMILES | [C@H]12[C@@H](N([C@@H]([C@H](CCC1)C2O)c1c(cccc1)C)C)c1c(cccc1)C |
| Title of publication | Molecular structures and conformations of three 3-azabicyclononanes |
| Authors of publication | Kumaran, D.; Ponnuswamy, M. N.; Shanmugam, G.; Ponnuswamy, S.; Jeyaraman, R.; Shivakumar, K.; Fun, H.-K. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 1999 |
| Journal volume | 55 |
| Journal issue | 5 |
| Pages of publication | 793 - 798 |
| a | 7.638 ± 0.001 Å |
| b | 13.188 ± 0.001 Å |
| c | 18.865 ± 0.002 Å |
| α | 90° |
| β | 97.94 ± 0.01° |
| γ | 90° |
| Cell volume | 1882.1 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0603 |
| Residual factor for significantly intense reflections | 0.0426 |
| Weighted residual factors for all reflections | 0.135 |
| Weighted residual factors for significantly intense reflections | 0.122 |
| Goodness-of-fit parameter for all reflections | 1.061 |
| Goodness-of-fit parameter for significantly intense reflections | 1.207 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2105616.cif |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2105616.cif |
| 134621 | 2015-04-02 | The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script. |
2105616.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
2105616.cif |
| 90933 | 2013-11-21 | cif/ Adding structures of 2105614, 2105615, 2105616 via cif-deposit CGI script. |
2105616.cif |
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Users of the data should acknowledge the original authors of the
structural data.